NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type |
30059 | 1bus | 53 | cing | 2-parsed | STAR | comment |
data_1bus_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_1bus _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 "Conversion project" NMR . parsed_1bus 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_1bus _Entry.Title "Original constraint list(s)" _Entry.Version_type original _Entry.Submission_date . _Entry.Accession_date . _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination . _Entry.NMR_STAR_version 3.1 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 1bus "Master copy" parsed_1bus stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_1bus _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 1bus.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_1bus 1 1 1bus.mr . . "MR format" 2 distance NOE simple 0 parsed_1bus 1 1 1bus.mr . . "MR format" 3 distance "general distance" simple 0 parsed_1bus 1 1 1bus.mr . . "MR format" 4 "dihedral angle" "Not applicable" "Not applicable" 0 parsed_1bus 1 1 1bus.mr . . n/a 5 comment "Not applicable" "Not applicable" 0 parsed_1bus 1 1 1bus.mr . . "MR format" 6 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_1bus 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_1bus _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; *HEADER R1BUSMR 14-MAY-90 *COMPND PROTEINASE INHIBITOR /IIA$ (/BUSI$ /IIA$) (/NMR$) *SOURCE BOVINE (BOS $TAURUS) SEMINAL PLASMA *EXPDTA NMR *AUTHOR P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH *COORDS 1BUS,2BUS *REMARK *REMARK HYDROGEN ATOMS IN THIS ENTRY HAVE BEEN ASSIGNED NAMES *REMARK CONSISTENT WITH THE RECOMMENDATIONS OF THE IUPAC-IUB *REMARK COMMISSION ON BIOCHEMICAL NOMENCLATURE (SEE,E.G., J.MOL. *REMARK BIOL. 52, 1 (1970)). THE PROTEIN DATA BANK HAS FOLLOWED *REMARK RULE 4.4 OF THE RECOMMENDATIONS WITH THE FOLLOWING *REMARK MODIFICATION - WHEN MORE THAN ONE HYDROGEN ATOM IS BONDED *REMARK TO A SINGLE NON-HYDROGEN ATOM, THE HYDROGEN ATOM NUMBER *REMARK DESIGNATION IS GIVEN AS THE FIRST CHARACTER OF THE ATOM *REMARK NAME RATHER THAN AS THE LAST CHARACTER (E.G. H*BETA*1 IS *REMARK DENOTED AS 1HB). *REMARK *REMARK THE FOLLOWING IS A LIST OF HYDROGEN ATOMS WHICH HAVE BEEN *REMARK RENAMED TO FOLLOW THE RULES GIVEN ABOVE. *REMARK ATOM SERIAL OLD NEW *REMARK NUMBER IN ATOM ATOM *REMARK ORIGINAL NAME NAME *REMARK DATA *REMARK HEADER NMR DATA FOR 1BUS 03-MAY-90 1BUS 1BUS 3 COMPND PROTEINASE INHIBITOR IIA FROM BULL SEMINAL PLASMA (BUSI IIA) 1BUS 4 SOURCE BOS TAURUS 1BUS 5 AUTHOR P.GUNTERT,M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH 1BUS 6 COORDS 1BUS 1BUS 7 JRNL AUTH M.P.WILLIAMSON,T.F.HAVEL,K.WUTHRICH 1BUS 8 JRNL TITL SOLUTION CONFORMATION OF PROTEINASE INHIBITOR IIA 1BUS 9 JRNL TITL 2 FROM BULL SEMINAL PLASMA BY 1H NUCLEAR MAGNETIC 1BUS 10 JRNL TITL 3 RESONANCE AND DISTANCE GEOMETRY 1BUS 11 JRNL REF J.MOL.BIOL. V. 182 295 1985 1BUS 12 JRNL REFN ASTM JMOBAK UK ISSN 0022-2863 070 1BUS 13 REMARK 1 1BUS 14 REMARK 1 THIS FILE CONTAINS DATA THAT WAS USED IN THE DETERMINATION 1BUS 15 REMARK 1 OF THE THREE-DIMENSIONAL STRUCTURE OF BUSI IIA BY NUCLEAR 1BUS 16 REMARK 1 MAGNETIC RESONANCE IN SOLUTION. 1BUS 17 REMARK 1 THE DIFFERENT KINDS OF DATA TOGETHER WITH THE CORRESPONDING 1BUS 18 REMARK 1 RECORD IDENTIFIERS ARE GIVEN IN THE FOLLOWING TABLE. SEE 1BUS 19 REMARK 1 REMARK 2 FOR THE DETAILS. 1BUS 20 REMARK 1 1BUS 21 REMARK 1 RECORD CONTENT UNIT 1BUS 22 REMARK 1 ------ ------------------------------------------- --------- 1BUS 23 REMARK 1 NOEUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 24 REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1BUS 25 REMARK 1 HBUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 26 REMARK 1 FOR HYDROGEN BONDS 1BUS 27 REMARK 1 SSUPP UPPER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 28 REMARK 1 FOR DISULPHIDE BRIDGES 1BUS 29 REMARK 1 NOELOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 30 REMARK 1 DETERMINED FROM NUCLEAR OVERHAUSER EFFECTS 1BUS 31 REMARK 1 (NOT USED HERE) 1BUS 32 REMARK 1 HBLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 33 REMARK 1 FOR HYDROGEN BONDS 1BUS 34 REMARK 1 SSLOW LOWER LIMITS FOR INTERATOMIC DISTANCES ANGSTROMS 1BUS 35 REMARK 1 FOR DISULPHIDE BRIDGES 1BUS 36 REMARK 1 ANGLE TORSION ANGLE CONSTRAINTS IN THE FORM OF DEGREES 1BUS 37 REMARK 1 AN ALLOWED INTERVAL 1BUS 38 REMARK 1 1BUS 39 REMARK 1 ALL EXPERIMENTAL INPUT DATA (EXCEPT THE AMINO ACID SEQUENCE) 1BUS 40 REMARK 1 FOR THE DISTANCE GEOMETRY CALCULATIONS WITH THE PROGRAM 1BUS 41 REMARK 1 DISGEO IS GIVEN IN THE RECORDS NOEUPP, HBUPP, SSUPP, HBLOW, 1BUS 42 REMARK 1 SSLOW AND ANGLE. 1BUS 43 REMARK 2 1BUS 44 REMARK 2 1BUS 45 REMARK 2 THE NEXT TABLE CONTAINS A DETAILED DESCRIPTION OF THE 1BUS 46 REMARK 2 CONTENTS AND FORMATS OF THE VARIOUS DATA RECORDS AND THE 1BUS 47 REMARK 2 MASTER RECORD. 1BUS 48 REMARK 2 1BUS 49 REMARK 2 RECORD CONTENTS (FORTRAN FORMAT) 1BUS 50 REMARK 2 ------ ----------------------------------------------------- 1BUS 51 REMARK 2 NOEUPP FIRST RESIDUE NAME, FIRST RESIDUE NUMBER, FIRST ATOM 1BUS 52 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1BUS 53 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT, FIRST ATOM 1BUS 54 REMARK 2 NAME, SECOND RESIDUE NAME, SECOND RESIDUE NUMBER, 1BUS 55 REMARK 2 SECOND ATOM NAME, UPPER DISTANCE LIMIT 1BUS 56 REMARK 2 ('NOEUPP',2X,A4,I4,1X,2(A4,1X,A4,I4,1X,A4,F6.2,5X)) 1BUS 57 REMARK 2 HBUPP SIMILAR TO NOEUPP 1BUS 58 REMARK 2 SSUPP SIMILAR TO NOEUPP 1BUS 59 REMARK 2 NOELOW SIMILAR TO NOEUPP, BUT WITH LOWER DISTANCE LIMITS 1BUS 60 REMARK 2 HBLOW SIMILAR TO NOELOW 1BUS 61 REMARK 2 SSLOW SIMILAR TO NOELOW 1BUS 62 REMARK 2 ANGLE RESIDUE NAME, RESIDUE NUMBER, ANGLE NAME, LOWER AND 1BUS 63 REMARK 2 UPPER BOUND, ANGLE NAME, LOWER AND UPPER BOUND 1BUS 64 REMARK 2 ('ANGLE',3X,A4,I4,1X,2(A5,2F8.2,8X)) 1BUS 65 REMARK 2 MASTER NUMBER OF REMARK RECORDS, NUMBER OF FTNOTE RECORDS, 1BUS 66 REMARK 2 NUMBER OF SHIFTS RECORDS, NUMBER OF JCOUPL RECORDS, 1BUS 67 REMARK 2 NUMBER OF NOEUPP, HBUPP AND SSUPP RECORDS, NUMBER OF 1BUS 68 REMARK 2 NOELOW, HBLOW AND SSLOW RECORDS, NUMBER OF ANGLE 1BUS 69 REMARK 2 RECORDS 1BUS 70 REMARK 2 ('MASTER',4X,7I5) 1BUS 71 REMARK 3 1BUS 72 REMARK 3 ATOM NAMES HAVE BEEN ASSIGNED FOLLOWING THE RECOMMENDATIONS 1BUS 73 REMARK 3 OF THE IUPAC-IUB COMMISSION AS PUBLISHED IN BIOCHEMISTRY 1BUS 74 REMARK 3 (1970) VOL. 9, 3471-3479, EXCEPT THAT BACKBONE AMIDE 1BUS 75 REMARK 3 HYDROGENS ARE DENOTED BY HN INSTEAD OF H. THE HYDROGEN ATOM 1BUS 76 REMARK 3 NUMBERS OF THOSE HYDROGEN ATOMS WHICH ARE CONNECTED TO THE 1BUS 77 REMARK 3 SAME NON-HYDROGEN ATOM ARE WRITTEN AS THE FIRST CHARACTER 1BUS 78 REMARK 3 RATHER THAN THE LAST CHARACTER OF THE ATOM NAMES. 1BUS 79 REMARK 3 THEY ARE IDENTICAL WITH THE ATOM NAMES USED IN THE CO- 1BUS 80 REMARK 3 ORDINATE FILE 1AIT. 1BUS 81 REMARK 4 1BUS 82 REMARK 4 PSEUDO ATOMS DESIGNATED AS Q ARE DIMENSIONLESS REFERENCE 1BUS 83 REMARK 4 POINTS REPRESENTING A GROUP OF HYDROGEN ATOMS 1BUS 84 REMARK 4 (K.WUTHRICH, M.BILLETER AND W.BRAUN, J. MOL. BIOL. (1983) 1BUS 85 REMARK 4 VOL. 169, 949-961). THEY ARE USED TO DESCRIBE ALL METHYL 1BUS 86 REMARK 4 GROUPS, AND THE GROUPS OF PROCHIRAL HYDROGEN ATOMS THAT 1BUS 87 REMARK 4 WERE NOT STEREOSPECIFICLY ASSIGNED. 1BUS 88 REMARK 5 1BUS 89 REMARK 5 DETAILS OF THE NOMENCLATURE FOR THE PSEUDO ATOMS ARE AS 1BUS 90 REMARK 5 FOLLOWS: QA REPRESENTS THE TWO METHYLENE HYDROGEN ATOMS OF 1BUS 91 REMARK 5 GLY. QB, QG,... REPRESENT BETA, GAMMA,... METHYLENE OR 1BUS 92 REMARK 5 METHYL GROUPS IN THE SIDE CHAINS. IN CASE OF BRANCHES IN THE 1BUS 93 REMARK 5 SIDE CHAINS THE NUMBERS OF THE PSEUDO ATOMS ARE THE SAME AS 1BUS 94 REMARK 5 THE NUMBERS OF THE CARBONS TO WHICH THE HYDROGEN ATOMS ARE 1BUS 95 REMARK 5 ATTACHED. 1BUS 96 REMARK 5 QQG AND QQD DENOTE THE PSEUDO ATOMS FOR THE 6 HYDROGEN ATOMS 1BUS 97 REMARK 5 OF THE ISOPROPYL METHYL GROUPS OF VAL AND LEU, RESPECTIVELY. 1BUS 98 REMARK 5 QR IS THE PSEUDO ATOM REPLACING THE DELTA AND EPSILON 1BUS 99 REMARK 5 HYDROGENS OF THE AROMATIC RINGS OF TYR AND PHE. IF THE DELTA 1BUS 100 REMARK 5 EPSILON PROTONS OF THE AROMATIC RINGS OF PHE AND TYR HAVE 1BUS 101 REMARK 5 DIFFERENT CHEMICAL SHIFTS, THE POSITIONS OF THE CARBON ATOMS 1BUS 102 REMARK 5 CG AND CZ, RESPECTIVELY, ARE USED AS PSEUDO ATOM POSITIONS. 1BUS 103 REMARK 5 1BUS 104 ; save_
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